pele.takestep.AdaptiveStepsize

class pele.takestep.AdaptiveStepsize(stepclass, acc_ratio=0.5, factor=0.9, frequency=None, last_step=None, interval=100, verbose=False)

Adaptive stepsize adjustment

AdaptiveStepsize is a wrapper for a takestep object and automatically adjusts the stepsize by calling takestep.scale() to obtain a certain acceptance ration during basing hopping runs.

Parameters:

stepclasstakestep object

the takestep object which performs the takestep

acc_ratiofloat

target acceptance ratio

factorfloat

factor to adjust the stepsize if acc_ratio is too high.

intervalinteger

adjust the stepsize every interval steps

note: the keyword frequency is the same as interval. it exists only for backward compatability

Methods

__call__(*args, **kwargs)	Call self as a function.
adjustStep()	adjust the stepsize
scale(factor)	scale the stepsize
takeStep(coords, **kwargs)	take a step
updateStep(accepted, **kwargs)	tell us whether a step was accepted or rejected

Attributes